tert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate

C15H28N4O3 — CID 14179441

IUPACtert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CN=[N+]=[N-]
InChIInChI=1S/C15H28N4O3/c1-15(2,3)22-14(21)18-12(13(20)10-17-19-16)9-11-7-5-4-6-8-11/h11-13,20H,4-10H2,1-3H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyYAFIXIOXGZQVSM-STQMWFEESA-N
MW312.41 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate (PubChem CID 14179441) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate
PubChem CID14179441
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Nametert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CN=[N+]=[N-]
InChIInChI=1S/C15H28N4O3/c1-15(2,3)22-14(21)18-12(13(20)10-17-19-16)9-11-7-5-4-6-8-11/h11-13,20H,4-10H2,1-3H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyYAFIXIOXGZQVSM-STQMWFEESA-N
XLogP3.52
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-4-cyclohexyl-2-hydroxybutyl]amino}-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate
CID 455710
(S)-(-)-2-(tert-Butoxycarbonylamino)-3-cyclohexyl-1-propanol
CID 11043405
tert-butyl N-[(3R)-1-cyclohexyl-4-[[(2R)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-hydroxybutan-2-yl]carbamate
CID 44294557
rac-tert-butyl N-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]carbamate
CID 24720926
tert-butyl [(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate
CID 59007582
N-Boc-L-cyclohexylglycinol
CID 16217740
tert-Butyl 1-cyclobutyl-3-hydroxypropan-2-ylcarbamate
CID 11458859
N-Boc-D-cyclohexylglycinol
CID 12194289
tert-butyl N-[3-(hydroxymethyl)cyclohexyl]carbamate
CID 22106830
Cis-(2-Hydroxymethyl-Cyclohexyl)-Carbamic Acid Tert-Butyl Ester
CID 54488680
tert-butyl N-(1-cyclopentyl-3-hydroxypropan-2-yl)carbamate
CID 68714168
(R)-N-Boc-2-cyclohexylethanolamine
CID 11021104

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate (CID 14179441) is tert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CN=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate?
The InChIKey is YAFIXIOXGZQVSM-STQMWFEESA-N. The full InChI is InChI=1S/C15H28N4O3/c1-15(2,3)22-14(21)18-12(13(20)10-17-19-16)9-11-7-5-4-6-8-11/h11-13,20H,4-10H2,1-3H3,(H,18,21)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate has a molecular weight of 312.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-4-azido-1-cyclohexyl-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 14179441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).